2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole

C22H23N3O3 — CID 28850812

IUPAC2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)o1
InChIInChI=1S/C22H23N3O3/c1-14-9-10-20(26-14)22-24-18(15(2)27-22)13-25-11-5-6-16(12-25)21-23-17-7-3-4-8-19(17)28-21/h3-4,7-10,16H,5-6,11-13H2,1-2H3/t16-/m0/s1
InChIKeySIJGEGZKNPAUNG-INIZCTEOSA-N
MW377.44 g/mol
LogP5.07
Rot. Bonds4

About 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole

2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole (PubChem CID 28850812) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
PubChem CID28850812
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)o1
InChIInChI=1S/C22H23N3O3/c1-14-9-10-20(26-14)22-24-18(15(2)27-22)13-25-11-5-6-16(12-25)21-23-17-7-3-4-8-19(17)28-21/h3-4,7-10,16H,5-6,11-13H2,1-2H3/t16-/m0/s1
InChIKeySIJGEGZKNPAUNG-INIZCTEOSA-N
XLogP5.07
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
2-[1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126767222
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
2-[1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126786710
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole
CID 171691065
5-[(3S)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]-1,3,4-oxadiazol-2-amine
CID 164641050
2-[(3S)-1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1,3-benzoxazole
CID 25373315
N-[4-[[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]acetamide
CID 95129574
5-methyl-2-(2-methylphenyl)-4-[(3-phenylpiperidin-1-yl)methyl]-1,3-oxazole
CID 45185948
2-[(3S)-1-[3-(1-methylpyrazol-4-yl)propyl]piperidin-3-yl]-1,3-benzoxazole
CID 95585766

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole (CID 28850812) is 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole is Cc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)o1.
What is the InChIKey of 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is SIJGEGZKNPAUNG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-9-10-20(26-14)22-24-18(15(2)27-22)13-25-11-5-6-16(12-25)21-23-17-7-3-4-8-19(17)28-21/h3-4,7-10,16H,5-6,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole?
2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 377.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 28850812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).